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[ CAS No. 27333-47-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 27333-47-7
Chemical Structure| 27333-47-7
Structure of 27333-47-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 27333-47-7 ]

CAS No. :27333-47-7 MDL No. :MFCD00013318
Formula : C7H11NO Boiling Point : No data available
Linear Structure Formula :[(C6H4C(CH3)2CN(CH3))(HCNC10H6O)] InChI Key :CQTRKDFIQFOAQV-UHFFFAOYSA-N
M.W : 328.41 Pubchem ID :594662
Synonyms :

Calculated chemistry of [ 27333-47-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.23
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 109.91
TPSA : 24.83 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.31
Log Po/w (XLOGP3) : 5.07
Log Po/w (WLOGP) : 4.3
Log Po/w (MLOGP) : 3.97
Log Po/w (SILICOS-IT) : 4.76
Consensus Log Po/w : 4.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.54
Solubility : 0.000939 mg/ml ; 0.00000286 mol/l
Class : Moderately soluble
Log S (Ali) : -5.33
Solubility : 0.00152 mg/ml ; 0.00000464 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.42
Solubility : 0.0000126 mg/ml ; 0.0000000383 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.61

Safety of [ 27333-47-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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